The role of the [CpM(CO)2]- chromophore in the optical properties of the [Cp2ThMCp(CO)2]+ complexes, where M = Fe, Ru and Os. A theoretical view

Plinio Cantero-López, Laura Le Bras, Dayán Páez-Hernández, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

12 Citas (Scopus)

Resumen

The chemical bond between actinide and the transition metal unsupported by bridging ligands is not well characterized. In this paper we study the electronic properties, bonding nature and optical spectra in a family of [Cp2ThMCp(CO)2]+ complexes where M = Fe, Ru, Os, based on the relativistic two component density functional theory calculations. The Morokuma-Ziegler energy decomposition analysis shows an important ionic contribution in the Th-M interaction with around 25% of covalent character. Clearly, charge transfer occurs on Th-M bond formation, however the orbital term most likely represents a strong charge rearrangement in the fragments due to the interaction. Finally the spin-orbit-ZORA calculation shows the possible NIR emission induced by the [FeCp(CO)2]- chromophore accomplishing the antenna effect that justifies the sensitization of the actinide complexes.

Idioma originalInglés
Páginas (desde-hasta)20004-20010
Número de páginas7
PublicaciónDalton Transactions
Volumen44
N.º46
DOI
EstadoPublicada - 2015

Áreas temáticas de ASJC Scopus

  • Química inorgánica

Huella

Profundice en los temas de investigación de 'The role of the [CpM(CO)<sub>2</sub>]<sup>-</sup> chromophore in the optical properties of the [Cp<sub>2</sub>ThMCp(CO)<sub>2</sub>]<sup>+</sup> complexes, where M = Fe, Ru and Os. A theoretical view'. En conjunto forman una huella única.

Citar esto